ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate

C11H16N4O2S — CID 107546994

IUPACethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C11H16N4O2S/c1-4-17-9(16)6-15(3)11-13-7(2)5-8(14-11)10(12)18/h5H,4,6H2,1-3H3,(H2,12,18)
InChIKeySKZZSXWXJWUWPD-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.42
Rot. Bonds5

About ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate

ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate (PubChem CID 107546994) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate
PubChem CID107546994
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Nameethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc(C)cc(C(N)=S)n1
InChIInChI=1S/C11H16N4O2S/c1-4-17-9(16)6-15(3)11-13-7(2)5-8(14-11)10(12)18/h5H,4,6H2,1-3H3,(H2,12,18)
InChIKeySKZZSXWXJWUWPD-UHFFFAOYSA-N
XLogP0.42
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate (CID 107546994) is ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate is CCOC(=O)CN(C)c1nc(C)cc(C(N)=S)n1.
What is the InChIKey of ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate?
The InChIKey is SKZZSXWXJWUWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-4-17-9(16)6-15(3)11-13-7(2)5-8(14-11)10(12)18/h5H,4,6H2,1-3H3,(H2,12,18).
What are the key properties of ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate?
ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate has a molecular weight of 268.34 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate is sourced from PubChem (CID 107546994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).